Molecule

ID:62121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O₃
Molecular Mass
266.29632
Exact Mass
266.13789046
Charge
0
InChI
InChI=1S/C12H18N4O3/c1-14(2)8-11(17)15-4-3-10(7-15)16-6-9(5-13-16)12(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKey
JEUSVEAERNQSGE-UHFFFAOYSA-N
Canonic Smiles
CN(CC(=O)N1CCC(C1)n1ncc(c1)C(=O)O)C
Isomeric Smiles
c1(cn(nc1)C1CN(C(=O)CN(C)C)CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4259987
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.5745988
LogD (pH = 7.4)
-3.772433
Log P
-3.5786154
Molar Refractivity
80.5035
Polarizability
26.289713
Polar Surface Area
78.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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